2-tert-butyl-4-hydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 787080
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: n1c(c(C(=O)NCc2nc(no2)CSC)cnc1C(C)(C)C)O
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3S/c1-14(2,3)13-16-5-8(12(21)18-13)11(20)15-6-10-17-9(7-23-4)19-22-10/h5H,6-7H2,1-4H3,(H,15,20)(H,16,18,21)
• InChIKey: NQJAUUFGQIQFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8631525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1217837
• LogD (pH = 7.4): 3.1216426
• Log P: 3.1217873
• 摩尔折射率: 88.9789 cm^3
• 极化性: 32.678196 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6